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Tb2Ho5Co2Hg

Alexandria ALEX

Alex-ID: agm033643906 · Space group: P4/mbm (#127)

Basic Information

Formula
Tb2Ho5Co2Hg
Alex-ID
agm033643906
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
507.71
ų
Cell a
11.7954
Å
Cell b
11.7954
Å
Cell c
3.6491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5Co2Hg
Tb
4.00 · 20.0%
Ho
10.00 · 50.0%
Co
4.00 · 20.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.2204
eV/atom
Corrected total energy
-97.9400
eV
Raw total energy
-97.9400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Ho4CoHg Ho3Co Tb4CoHg

Computed at

2024-10-15 20:39:46.231033

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033643906).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm033643906
data_agm033643906
_cell_length_a     11.79539
_cell_length_b     11.79539
_cell_length_c     3.64914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.70956
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.68420 0.18420 0.00000 1.00000
  Tb2 Tb 0.31580 0.81580 0.00000 1.00000
  Tb3 Tb 0.18420 0.31580 0.00000 1.00000
  Tb4 Tb 0.81580 0.68420 0.00000 1.00000
  Ho1 Ho 0.21446 0.06228 0.50000 1.00000
  Ho2 Ho 0.78554 0.93772 0.50000 1.00000
  Ho3 Ho 0.06228 0.78554 0.50000 1.00000
  Ho4 Ho 0.71446 0.43772 0.50000 1.00000
  Ho5 Ho 0.93772 0.21446 0.50000 1.00000
  Ho6 Ho 0.28554 0.56228 0.50000 1.00000
  Ho7 Ho 0.56228 0.71446 0.50000 1.00000
  Ho8 Ho 0.43772 0.28554 0.50000 1.00000
  Ho9 Ho 0.50000 0.00000 0.50000 1.00000
  Ho10 Ho 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.13062 0.63062 0.00000 1.00000
  Co2 Co 0.86938 0.36938 0.00000 1.00000
  Co3 Co 0.63062 0.86938 0.00000 1.00000
  Co4 Co 0.36938 0.13062 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
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